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Adenine is the parent compound of the 6-aminopurines, composed of a purine having an amino group at C-6. It has a role as a human metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purine nucleobase and a member of 6-aminopurines. It derives from a hydride of a 9H-purine. | C1=NC2=NC=NC(=C2N1)N |
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is a purine nucleoside. | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N |
(2S)-2-Amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid is a nucleobase-containing molecular entity. | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N |
Adipic acid is an alpha,omega-dicarboxylic acid that is the 1,4-dicarboxy derivative of butane. It has a role as a food acidity regulator and a human xenobiotic metabolite. It is an alpha,omega-dicarboxylic acid and a dicarboxylic fatty acid. It is a conjugate acid of an adipate(1-). | C(CCC(=O)O)CC(=O)O |
Adenosine_Diphosphate is a purine ribonucleoside diphosphate. | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N |
Agmatine is a primary amino compound and a member of guanidines. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate base of an agmatinium(2+). | C(CCN=C(N)N)CN |
[5-(5-amino-4-carbamoyl-1-imidazolyl)-3,4-dihydroxy-2-oxolanyl]methyl dihydrogen phosphate is a 1-ribosylimidazolecarboxamide. | C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)N |
Allantoic acid is a member of the class of ureas that consists of acetic acid in which the two methyl hydrogens are replaced by carbamoylamino groups respectively. It has a role as a plant metabolite and a mouse metabolite. It is a conjugate acid of an allantoate. | C(C(=O)O)(NC(=O)N)NC(=O)N |
Allantoin is an imidazolidine-2,4-dione that is 5-aminohydantoin in which a carbamoyl group is attached to the exocyclic nitrogen. It has a role as a vulnerary, a human metabolite, a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is a member of ureas and an imidazolidine-2,4-dione. It is functionally related to a hydantoin. It is a tautomer of a 1-(5-hydroxy-2-oxo-2,3-dihydroimidazol-4-yl)urea. | C1(C(=O)NC(=O)N1)NC(=O)N |
2-amino-3-hydroxybutanoic acid is an alpha-amino acid that is butanoic acid substituted by an amino group at position 2 and a hydroxy group at position 3. It has a role as a plant metabolite. | CC(C(C(=O)O)N)O |
Hexopyranose is a hexose. | C(C1C(C(C(C(O1)O)O)O)O)O |
Allysine is an alpha-amino acid consisting of lysine having an oxo group in place of the side-chain amino group. It is a tautomer of an allysine zwitterion. | C(CC=O)CC(C(=O)O)N |
6-o-Phosphonohexopyranose is a phospho sugar. | C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O |
Aminoacetone is a propanone consisting of acetone having an amino group at the 1-position. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a methyl ketone and a member of propanones. It is functionally related to an acetone. It is a conjugate base of an ammonioacetone. | CC(=O)CN |
4-amino-2-methyl-5-phosphooxymethylpyrimidine is an aminopyrimidine having the amino group at the 4-position together with methyl and phosphooxymethyl groups at the 2- and 5-positions respectively. It has a role as an Escherichia coli metabolite. It is a monoalkyl phosphate and an aminopyrimidine. It is a conjugate acid of a 4-amino-2-methyl-5-phosphonatooxymethylpyrimidine(2-). | CC1=NC=C(C(=N1)N)COP(=O)(O)O |
4-amino-2-methyl-5-diphosphooxymethylpyrimidine is an aminopyrimidine that is pyrimidin-4-amine substituted by a methyl group at position 2 and a diphosphooxymethyl group at position 5. It has a role as an Escherichia coli metabolite. It is an aminopyrimidine and an alkyl diphosphate. It is a conjugate acid of a 4-amino-2-methyl-5-diphosphonatooxymethylpyrimidine(3-). | CC1=NC=C(C(=N1)N)COP(=O)(O)OP(=O)(O)O |
2-amino-3-oxobutanoic acid is an alpha-amino acid that is acetoacetic acid which is substituted by an amino group at position 2. It is a 3-oxo monocarboxylic acid and a non-proteinogenic alpha-amino acid. It is functionally related to a butyric acid. | CC(=O)C(C(=O)O)N |
Aminoparathion is an organic thiophosphate that is 4-aminophenol in which the hydroxy group is replaced by a (diethoxyphosphorothioyl)oxy group. It is a metabolite of parathion. It has a role as an environmental contaminant, a bacterial xenobiotic metabolite and a human xenobiotic metabolite. It is an organic thiophosphate, a substituted aniline and an organothiophosphate insecticide. It is functionally related to a 4-aminophenol and a parathion. | CCOP(=S)(OCC)OC1=CC=C(C=C1)N |
Ammonia is an azane that consists of a single nitrogen atom covelently bonded to three hydrogen atoms. It has a role as a nucleophilic reagent, a neurotoxin, a metabolite, an EC 3.5.1.4 (amidase) inhibitor, a refrigerant, a mouse metabolite and a NMR chemical shift reference compound. It is an azane, a mononuclear parent hydride and a gas molecular entity. It is a conjugate base of an ammonium. It is a conjugate acid of an azanide. | N |
Ammonium is an onium cation obtained by protonation of ammonia. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a cofactor. It is a nitrogen hydride, an onium cation and a monovalent inorganic cation. It is a conjugate acid of an ammonia. | [NH4+] |
9-(5-O-Phosphonopentofuranosyl)-9H-purin-6-amine is a purine ribonucleoside monophosphate. | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N |
Anthranilic acid is an aminobenzoic acid that is benzoic acid having a single amino substituent located at position 2. It is a metabolite produced in L-tryptophan-kynurenine pathway in the central nervous system. It has a role as a mouse metabolite and a human metabolite. It is a conjugate acid of an anthranilate. | C1=CC=C(C(=C1)C(=O)O)N |
Arginine is an alpha-amino acid that is glycine in which the alpha-is substituted by a 3-guanidinopropyl group. It has a role as a fundamental metabolite. It is an alpha-amino acid, a member of guanidines and a polar amino acid. It contains a 3-carbamimidamidopropyl group. It is a conjugate base of an argininium(1+). It is a conjugate acid of an argininate. | C(CC(C(=O)O)N)CN=C(N)N |
Arsenate(2-) is an arsenate ion resulting from the removal of two protons from arsenic acid. It is a conjugate base of an arsenate(1-). It is a conjugate acid of an arsenate(3-). | O[As](=O)([O-])[O-] |
Arsenic acid is an arsenic oxoacid comprising one oxo group and three hydroxy groups attached to a central arsenic atom. It has a role as an Escherichia coli metabolite. It is a conjugate acid of an arsenate(1-) and an arsenate ion. | O[As](=O)(O)O |
Asparagine is an alpha-amino acid in which one of the hydrogens attached to the alpha-carbon of glycine is substituted by a 2-amino-2-oxoethyl group. It has a role as a Daphnia magna metabolite and an algal metabolite. It is an alpha-amino acid, a dicarboxylic acid monoamide and a polar amino acid. It contains a 2-amino-2-oxoethyl group. It is a conjugate base of an asparaginium. It is a conjugate acid of an asparaginate. | C(C(C(=O)O)N)C(=O)N |
Quinacrine is a member of the class of acridines that is acridine substituted by a chloro group at position 6, a methoxy group at position 2 and a [5-(diethylamino)pentan-2-yl]nitrilo group at position 9. It has a role as an antimalarial and an EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor. It is a member of acridines, an organochlorine compound, an aromatic ether and a tertiary amino compound. It derives from a hydride of an acridine. | CCN(CC)CCCC(C)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC |
Beta-alanine is a naturally-occurring beta-amino acid comprising propionic acid with the amino group in the 3-position. It has a role as an inhibitor, an agonist, a human metabolite, a fundamental metabolite and a neurotransmitter. It is a conjugate acid of a beta-alaninate. It is a tautomer of a beta-alanine zwitterion. | C(CN)C(=O)O |
Benzaldehyde is an arenecarbaldehyde that consists of benzene bearing a single formyl substituent; the simplest aromatic aldehyde and parent of the class of benzaldehydes. It has a role as a flavouring agent, a fragrance, an odorant receptor agonist, a plant metabolite, an EC 3.5.5.1 (nitrilase) inhibitor and an EC 3.1.1.3 (triacylglycerol lipase) inhibitor. | C1=CC=C(C=C1)C=O |
Benzene is a six-carbon aromatic annulene in which each carbon atom donates one of its two 2p electrons into a delocalised pi system. A toxic, flammable liquid byproduct of coal distillation, it is used as an industrial solvent. Benzene is a carcinogen that also damages bone marrow and the central nervous system. It has a role as a non-polar solvent, a carcinogenic agent and an environmental contaminant. It is an aromatic annulene, a volatile organic compound and a member of benzenes. | C1=CC=CC=C1 |
Benzoate is the simplest member of the class of benzoates that is the conjugate base of benzoic acid, comprising a benzoic acid core with a proton missing to give a charge of -1. It has a role as a human xenobiotic metabolite and a plant metabolite. It is a conjugate base of a benzoic acid. | C1=CC=C(C=C1)C(=O)[O-] |
Benzoic acid is a compound comprising a benzene ring core carrying a carboxylic acid substituent. It has a role as an antimicrobial food preservative, an EC 3.1.1.3 (triacylglycerol lipase) inhibitor, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, a plant metabolite, a human xenobiotic metabolite, an algal metabolite and a drug allergen. It is a conjugate acid of a benzoate. | C1=CC=C(C=C1)C(=O)O |
Benzyl alcohol is an aromatic alcohol that consists of benzene bearing a single hydroxymethyl substituent. It has a role as a solvent, a metabolite, an antioxidant and a fragrance. | C1=CC=C(C=C1)CO |
Glycine betaine is the amino acid betaine derived from glycine. It has a role as a fundamental metabolite. It is an amino-acid betaine and a glycine derivative. It is a conjugate base of a N,N,N-trimethylglycinium. | C[N+](C)(C)CC(=O)[O-] |
N,N,N-trimethylglycinium is a quaternary ammonium ion in which the substituents on nitrogen are methyl (three) and carboxymethyl. It has a role as a fundamental metabolite. It is a conjugate acid of a glycine betaine. | C[N+](C)(C)CC(=O)O |
Betaine aldehyde is a quaternary ammonium ion that is nitrogen substituted by three methyl groups and a 2-oxoethyl group. It is an intermediate in the metabolism of amino acids like glycine, serine and threonine. It has a role as an Escherichia coli metabolite, a plant metabolite, an Aspergillus metabolite, a mouse metabolite and a human metabolite. | C[N+](C)(C)CC=O |
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoic acid is a member of biotins. | C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2 |
Biphenyl-2,3-diol is a member of the class of hydroxybiphenyls that is 1,1'-biphenyl substituted by hydroxy groups at positions 2 and 3. It is a member of catechols and a member of hydroxybiphenyls. | C1=CC=C(C=C1)C2=C(C(=CC=C2)O)O |
Bis-4-nitrophenyl phosphate is an aryl phosphate. It is functionally related to a 4-nitrophenol. | C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)OC2=CC=C(C=C2)[N+](=O)[O-] |
Bromide is a halide anion and a monoatomic bromine. It is a conjugate base of a hydrogen bromide. | [Br-] |
Bromine atom is a halogen. It has a role as a micronutrient. | Br |
Butanal is a member of the class of butanals that consists of propane bearing a formyl substituent at the 1-position. The parent of the class of butanals. It has a role as a biomarker, an Escherichia coli metabolite and a mouse metabolite. | CCCC=O |
Butane-2,3-diol is a butanediol in which hydroxylation is at C-2 and C-3. It is a butanediol, a glycol and a secondary alcohol. | CC(C(C)O)O |
Butan-1-ol is a primary alcohol that is butane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It it produced in small amounts in humans by the gut microbes. It has a role as a protic solvent, a human metabolite and a mouse metabolite. It is a primary alcohol, a short-chain primary fatty alcohol and an alkyl alcohol. | CCCCO |
Butyric acid is a straight-chain saturated fatty acid that is butane in which one of the terminal methyl groups has been oxidised to a carboxy group. It has a role as a Mycoplasma genitalium metabolite and a human urinary metabolite. It is a straight-chain saturated fatty acid and a fatty acid 4:0. It is a conjugate acid of a butyrate. | CCCC(=O)O |
Butanoyl dihydrogen phosphate is an acyl monophosphate where the acyl groups is butanoyl. It is a conjugate acid of a butanoyl phosphate(2-). | CCCC(=O)OP(=O)(O)O |
Calcium(2+) is a calcium cation, a divalent metal cation and a monoatomic dication. It has a role as a human metabolite and a cofactor. | [Ca+2] |
Cadaverine is an alkane-alpha,omega-diamine comprising a straight-chain pentane core with amino substitutents at positions 1 and 5. A colourless syrupy liquid diamine with a distinctive unpleasant odour, it is a homologue of putresceine and is formed by the bacterial decarboxylation of lysine that occurs during protein hydrolysis during putrefaction of animal tissue. It is also found in plants such as soyabean. It has a role as a plant metabolite, a Daphnia magna metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate base of a cadaverine(2+). | C(CCN)CCN |
DL-Canavanine is an alpha-amino acid. | C(CON=C(N)N)C(C(=O)O)N |
Carbamate is an amino-acid anion. It is a conjugate base of a carbamic acid. | C(=O)(N)[O-] |
Carbamic acid is a one-carbon compound that is ammonia in which one of the hydrogens is replaced by a carboxy group. Although carbamic acid derivatives are common, carbamic acid itself has never been synthesised. It has a role as an Escherichia coli metabolite. It is a one-carbon compound, a carbon oxoacid and an organonitrogen compound. It is a conjugate acid of a carbamate. | C(=O)(N)O |
Carbamoyl phosphate is a one-carbon compound and an acyl monophosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a carbamoyl phosphate(2-). | C(=O)(N)OP(=O)(O)O |
N-carbamoylaspartic acid is an N-carbamoylamino acid that is aspartic acid with one of its amino hydrogens replaced by a carbamoyl group. It has a role as a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a human metabolite. It is a N-carbamoyl-amino acid, an aspartic acid derivative and a C4-dicarboxylic acid. It is a conjugate acid of a N-carbamoylaspartate(2-). | C(C(C(=O)O)NC(=O)N)C(=O)O |
Carbon dioxide is a one-carbon compound with formula CO2 in which the carbon is attached to each oxygen atom by a double bond. A colourless, odourless gas under normal conditions, it is produced during respiration by all animals, fungi and microorganisms that depend directly or indirectly on living or decaying plants for food. It has a role as a solvent, a vasodilator agent, an anaesthetic, an antagonist, a member of greenhouse gas, a human metabolite, a member of food packaging gas, a food propellant, a refrigerant, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a one-carbon compound, a gas molecular entity and a carbon oxide. | C(=O)=O |
Carbon monoxide is a one-carbon compound in which the carbon is joined only to a single oxygen. It is a colourless, odourless, tasteless, toxic gas. It has a role as a neurotoxin, a signalling molecule, a vasodilator agent, a neurotransmitter, a metabolite, a P450 inhibitor, a ligand, a biomarker, a probe, a human metabolite, a mouse metabolite, an EC 1.9.3.1 (cytochrome c oxidase) inhibitor and a mitochondrial respiratory-chain inhibitor. It is a one-carbon compound, a gas molecular entity and a carbon oxide. It is a conjugate base of a carbon monoxide(1+). | [C-]#[O+] |
Formate is a monocarboxylic acid anion that is the conjugate base of formic acid. Induces severe metabolic acidosis and ocular injury in human subjects. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a formic acid. | C(=O)[O-] |
Formic acid is the simplest carboxylic acid, containing a single carbon. Occurs naturally in various sources including the venom of bee and ant stings, and is a useful organic synthetic reagent. Principally used as a preservative and antibacterial agent in livestock feed. Induces severe metabolic acidosis and ocular injury in human subjects. It has a role as an antibacterial agent, a protic solvent, a metabolite, a solvent and an astringent. It is a conjugate acid of a formate. | C(=O)O |
(aminooxy)acetate is a monocarboxylic acid anion that is the conjugate base of (aminooxy)acetic acid, resulting from the deprotonation of the carboxy group. Major microspecies at pH 7.3. It is a conjugate base of an (aminooxy)acetic acid. | C(C(=O)[O-])ON |
(aminooxy)acetic acid is a member of the class of hydroxylamines that is acetic acid substituted at postion 2 by an aminooxy group. It is a compound which inhibits aminobutyrate aminotransferase activity in vivo, resulting in increased levels of gamma-aminobutyric acid in tissues. It has a role as a nootropic agent, an EC 4.2.1.22 (cystathionine beta-synthase) inhibitor, an EC 2.6.1.19 (4-aminobutyrate--2-oxoglutarate transaminase) inhibitor and an anticonvulsant. It is an amino acid, a member of hydroxylamines and a monocarboxylic acid. It is a conjugate acid of an (aminooxy)acetate. | C(C(=O)O)ON |
Carnitine is an amino-acid betaine that is butanoate substituted with a hydroxy group at position C-3 and a trimethylammonium group at C-4. It has a role as a human metabolite and a mouse metabolite. It is functionally related to a butyrate. It is a conjugate base of a carnitinium. | C[N+](C)(C)CC(CC(=O)[O-])O |
Catechol is a benzenediol comprising of a benzene core carrying two hydroxy substituents ortho to each other. It has a role as a genotoxin, an allelochemical and a plant metabolite. It is a conjugate acid of a catecholate(1-). | C1=CC=C(C(=C1)O)O |
2-methyl-3-oxopropanoic acid is the 2-methyl-3-oxo derivative of propanoic acid. It is a 3-oxo monocarboxylic acid and an aldehyde. It is functionally related to a propionic acid. It is a conjugate acid of a 2-methyl-3-oxopropanoate. | CC(C=O)C(=O)O |
Methane is a one-carbon compound in which the carbon is attached by single bonds to four hydrogen atoms. It is a colourless, odourless, non-toxic but flammable gas (b.p. -161###). It has a role as a fossil fuel, a member of greenhouse gas and a bacterial metabolite. It is a mononuclear parent hydride, a one-carbon compound, a gas molecular entity and an alkane. It is a conjugate acid of a methanide. | C |
2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide is a C-nitro compound. | C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-] |
Chlordecone is an organochlorine compound with insecticidal activity. It has a role as a persistent organic pollutant and an insecticide. It is an organochlorine compound and a cyclic ketone. | C1(=O)C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl |
Chloroacetic acid is a chlorocarboxylic acid that is acetic acid carrying a 2-chloro substituent. It has a role as an alkylating agent and a herbicide. It is a chlorocarboxylic acid and a haloacetic acid. It is functionally related to an acetic acid. It is a conjugate acid of a chloroacetate. | C(C(=O)O)Cl |
Chlorohydroquinone is a benzenediol that consists of hydroquinone bearing a single chloro substituent. It has a role as a metabolite. It is a member of monochlorobenzenes and a member of chlorohydroquinones. | C1=CC(=C(C=C1O)Cl)O |
Choline is a choline that is the parent compound of the cholines class, consisting of ethanolamine having three methyl substituents attached to the amino function. It has a role as a neurotransmitter, a nutrient, a human metabolite, a plant metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and an allergen. | C[N+](C)(C)CCO |
Aconitic acid is a tricarboxylic acid that is prop-1-ene substituted by carboxy groups at positions 1, 2 and 3. It is a conjugate acid of an aconitate(3-). | C(C(=CC(=O)O)C(=O)O)C(=O)O |
Citric acid is a tricarboxylic acid that is propane-1,2,3-tricarboxylic acid bearing a hydroxy substituent at position 2. It is an important metabolite in the pathway of all aerobic organisms. It has a role as a food acidity regulator, a chelator, an antimicrobial agent and a fundamental metabolite. It is a conjugate acid of a citrate(1-) and a citrate anion. | C(C(=O)O)C(CC(=O)O)(C(=O)O)O |
Chloride is a halide anion formed when chlorine picks up an electron to form an an anion. It has a role as a human metabolite, an Escherichia coli metabolite and a cofactor. It is a halide anion and a monoatomic chlorine. It is a conjugate base of a hydrogen chloride. | [Cl-] |
Chlorine atom is a halogen. It has a role as a micronutrient. | Cl |
Cytosine arabinoside monophosphate is a pyrimidine ribonucleoside monophosphate. | C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O |
N-Acetyl-b-neuraminic acid is a pyrimidine nucleotide-sugar. | CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O)O |
Coproporphyrinogen III is a coproporphyrinogen. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a coproporphyrinogen III(4-). | CC1=C2CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C(N5)CC(=C1CCC(=O)O)N2)C)CCC(=O)O)C)CCC(=O)O)CCC(=O)O)C |
Coumarin is a chromenone having the keto group located at the 2-position. It has a role as a fluorescent dye, a plant metabolite and a human metabolite. | C1=CC=C2C(=C1)C=CC(=O)O2 |
4-isopropylbenzyl alcohol is a member of the class of benzyl alcohols in which the hydrogen at position 4 on the phenyl ring of benzyl alcohol has been replaced by an isopropyl group. It has a role as a fragrance, an insect repellent, a volatile oil component, a plant metabolite and a xenobiotic metabolite. It is a p-menthane monoterpenoid and a member of benzyl alcohols. It is functionally related to a p-cymene. | CC(C)C1=CC=C(C=C1)CO |
Cuminaldehyde is a member of the class of benzaldehydes that is benzaldehyde substituted by an isopropyl group at position 4. It is a component of essential oils from Cumin and exhibits insecticidal activities. It has a role as an insecticide, a volatile oil component and a plant metabolite. It derives from a hydride of a cumene. | CC(C)C1=CC=C(C=C1)C=O |
4-hydroxymandelic acid is a 2-hydroxy carboxylic acid that is mandelic acid bearing a phenolic hydroxy substituent at position 4. It has a role as a metabolite. It is a 2-hydroxy carboxylic acid and a member of phenols. It is functionally related to a mandelic acid. It is a conjugate acid of a 4-hydroxymandelate. | C1=CC(=CC=C1C(C(=O)O)O)O |
2-methoxy-4-vinylphenol is a member of the class of phenols that is guaiacol in which the hydrogen para- to the hydroxy group is replaced by a vinyl group. It has a role as a pheromone, a flavouring agent and a plant metabolite. | COC1=C(C=CC(=C1)C=C)O |
O-cresol is a cresol that is phenol substituted by a methyl group at position 2. It is a minor urinary metabolite of toluene. It has a role as a human xenobiotic metabolite. | CC1=CC=CC=C1O |
Ureidoglycolic acid is a ureidocarboxylic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is functionally related to a glycolic acid. | C(C(=O)O)(NC(=O)N)O |
Salicylic acid is a monohydroxybenzoic acid that is benzoic acid with a hydroxy group at the ortho position. It is obtained from the bark of the white willow and wintergreen leaves. It has a role as an antiinfective agent, an antifungal agent, a keratolytic drug, an EC 1.11.1.11 (L-ascorbate peroxidase) inhibitor, a plant metabolite, an algal metabolite and a plant hormone. It is a conjugate acid of a salicylate. | C1=CC=C(C(=C1)C(=O)O)O |
(2-aminoethyl)phosphonic acid is a phosphonic acid in which the hydrogen attached to the phosphorus of phosphonic acid is substituted by a 2-aminoethyl group. It has a role as a metabolite, a human metabolite and a mouse metabolite. It is a member of phosphonic acids and a primary amino compound. It is functionally related to a phosphonic acid. It is a tautomer of a (2-aminoethyl)phosphonic acid zwitterion. | C(CP(=O)(O)O)N |
3-methylcatechol is a methylcatechol carrying a methyl substituent at position 3. It is a xenobiotic metabolite produced by some bacteria capable of degrading nitroaromatic compounds present in pesticide-contaminated soil samples. It has a role as a bacterial xenobiotic metabolite. | CC1=C(C(=CC=C1)O)O |
Digallic acid is a benzoate ester and a gallate ester. It is functionally related to a gallic acid. It is a conjugate acid of a digallate. | C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)O |
M-cresol is a cresol with the methyl substituent at position 3. It is a minor urinary metabolite of toluene. It has a role as a human xenobiotic metabolite. | CC1=CC(=CC=C1)O |
4-hydroxyphenylglyoxylic acid is a member of phenols. It is functionally related to a glyoxylic acid. It is a conjugate acid of a 4-hydroxyphenylglyoxylate. | C1=CC(=CC=C1C(=O)C(=O)O)O |
Octane is a straight chain alkane composed of 8 carbon atoms. It has a role as a xenobiotic. | CCCCCCCC |
1,3,4,6-tetrachlorocyclohexa-1,4-diene is a chloroolefin that is cyclohexa-1,4-diene substituted by chloro groups at positions 1, 3, 4 and 6. It is a chloroolefin and a cyclohexadiene. It derives from a hydride of a cyclohexa-1,4-diene. | C1=C(C(C=C(C1Cl)Cl)Cl)Cl |
Phloroglucinol is a benzenetriol with hydroxy groups at position 1, 3 and 5. It has a role as an algal metabolite. It is a phenolic donor and a benzenetriol. | C1=C(C=C(C=C1O)O)O |
Dihydrophloroglucinol is a phloroglucinol. It is a conjugate acid of a dihydrophloroglucinol(1-). | C1C(CC(=O)C=C1O)O |
1,2-dihydronaphthalene-1,2-diol is a member of the class of naphthalenediols that is 1,2-dihydronaphthalene substituted by hydroxy groups at positions 1 and 2 respectively. It has a role as a bacterial xenobiotic metabolite and a mouse metabolite. It is a member of dihydronaphthalenes and a member of naphthalenediols. It is functionally related to a naphthalene-1,2-diol. It derives from a hydride of a 1,2-dihydronaphthalene. | C1=CC=C2C(C(C=CC2=C1)O)O |
2-aminoacetaldehyde is an amino aldehyde that is acetaldehyde in which one of the hydrogens of the methyl group has been replaced by an amino group. It has a role as an Escherichia coli metabolite. It is an omega-aminoaldehyde and an amino aldehyde. It is a conjugate base of an ammonioacetaldehyde. | C(C=O)N |
3-aminoalanine is a diamino acid that is alanine in which one of the hydrogens of the methyl group is replaced by an amino group. It has a role as an Escherichia coli metabolite. It is a diamino acid, a beta-amino acid, a non-proteinogenic alpha-amino acid and an alanine derivative. It is functionally related to a propionic acid. It is a conjugate acid of a 3-aminoalaninate. It is a tautomer of a 3-aminoalanine zwitterion. | C(C(C(=O)O)N)N |
4-methylumbelliferyl acetate is an acetate ester consiting of umbelliferone carrying a 7-O-acetyl group. It has a role as a plant metabolite. It is an acetate ester and a member of coumarins. It is functionally related to an umbelliferone. | CC1=CC(=O)OC2=C1C=CC(=C2)OC(=O)C |
Sym-homospermidine is a polyazaalkane comprising undecane with three aza groups placed at the 1-, 6- and 11-positions. It is a triamine and a polyazaalkane. It is a conjugate base of a sym-homospermidinium(3+). | C(CCNCCCCN)CN |
Gallic acid is a trihydroxybenzoic acid in which the hydroxy groups are at positions 3, 4, and 5. It has a role as an astringent, a cyclooxygenase 2 inhibitor, a plant metabolite, an antioxidant, an antineoplastic agent, a human xenobiotic metabolite, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, an apoptosis inducer and a geroprotector. It is a conjugate acid of a gallate. | C1=C(C=C(C(=C1O)O)O)C(=O)O |
Butynedioic acid is an acetylenic compound that is acetylene in which the hydrogens are replaced by carboxy groups. It is a C4-dicarboxylic acid and an acetylenic compound. It is a conjugate acid of an acetylenedicarboxylate(1-). | C(#CC(=O)O)C(=O)O |
2-oxo-2H-pyran-4,6-dicarboxylic acid is a pyrandicarboxylic acid. It is a conjugate acid of a 2-oxo-2H-pyran-4,6-dicarboxylate. | C1=C(C=C(OC1=O)C(=O)O)C(=O)O |